N-[(5-{[5-(hydroxymethyl)furan-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

• ChemBase ID: 765597
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C19H26N4O3/c24-13-18-6-5-17(26-18)12-22-7-2-8-23-16(11-22)9-15(21-23)10-20-19(25)14-3-1-4-14/h5-6,9,14,24H,1-4,7-8,10-13H2,(H,20,25)
• InChIKey: POZJLCOOGWZJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[5-(hydroxymethyl)furan-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[(5-{[5-(hydroxymethyl)furan-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide
• Synonyms: N-[(5-{[5-(hydroxymethyl)-2-furyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403103
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1123996
• LogD (pH = 7.4): 0.20968172
• Log P: 0.3387615
• Molar Refractivity: 109.3701 cm^3
• Polarizability: 37.524998 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.03
• LOG S: -2.24
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 6